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MMsINC code: MMs02162926

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(N1CCC(CC1)C)C1[NH2+]CCCC1

InChI:

InChI=1/C12H22N2O/c1-10-5-8-14(9-6-10)12(15)11-4-2-3-7-13-11/h10-11,13H,2-9H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4781 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -1.42319	SlogP: 0.3608	Reactive groups: 0

Topological Properties
Globularity: 0.110462	Sterimol/B1: 2.63174	Sterimol/B2: 3.23035	Sterimol/B3: 4.50362
Sterimol/B4: 4.53134	Sterimol/L: 13.9456

Surface and Volume Properties
Accessible surface: 448.975	Positive charged surface: 375.546	Negative charged surface: 73.4284	Volume: 231.125
Hydrophobic surface: 365.51	Hydrophilic surface: 83.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02162925
MAYBRIDGE-ZINC04287486